In vitro and in silico Studies of Mangiferin from Aphloia theiformis on Key Enzymes Linked to Diabetes Type 2 and Associated Complications

Author(s): Marie C.N. Picot*, Gokhan Zengin, Adriano Mollica, Azzurra Stefanucci, Simone Carradori, Mohamad F. Mahomoodally*.

Journal Name: Medicinal Chemistry

Volume 13 , Issue 7 , 2017

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Graphical Abstract:


Background: Mangiferin, was identified in the crude methanol extract, ethyl acetate, and n-butanol fractions of Aphloia theiformis (Vahl.) Benn.

Objective: This study aimed to analyze the plausible binding modes of mangiferin to key enzymes linked to diabetes type 2 (DT2), obesity, hypertension, Alzheimer’s disease, and urolithiasis using molecular docking.

Method: Crystallographic structures of α-amylase, α-glucosidase, glycogen phosphorylase (GP), pancreatic lipase, cholesterol esterase (CEase), angiotensin-I-converting enzyme (ACE), acetyl cholinesterase (AChE), and urease available on the Protein Databank database were docked to mangiferin using Gold 6.0 software.

Results: We showed that mangiferin bound to all enzymes by π-π and hydrogen bonds mostly. Mangiferin was docked to both allosteric and orthosteric sites of α-glucosidase by π-π interactions. However, several hydrogen bonds were observed at the orthosteric position, suggesting a preference for this site. The docking of mangiferin on AChE with the catalytic pocket occupied by paraoxon could be attributed to π-π stacking involving amino acid residues, Trp341 and Trp124.

Conclusion: This study provided an insight of the molecular interaction of mangiferin with the studied enzymes and can be considered as a valuable tool for designing new drugs for better management of these diseases.

Keywords: Aphloia theiformis, diabetes type 2, mangiferin, molecular docking, natural enzyme inhibitor, obesity.

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Article Details

Year: 2017
Page: [633 - 640]
Pages: 8
DOI: 10.2174/1573406413666170307163929
Price: $58

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